Structure Database (LMSD)
Common Name
(-)-12-hydroxy-9,10-dihydrojasmonic acid
Systematic Name
[(1R,2R)-2-(5-hydroxypentyl)-3-oxocyclopentyl]acetic acid
Synonyms
- (-)-(3R,7R)-9,10-dihydro-12-hydroxyjasmonic acid
LM ID
LMFA02020015
Formula
Exact Mass
Calculate m/z
228.13616
Sum Composition
Status
Active
3D model of (-)-12-hydroxy-9,10-dihydrojasmonic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SXFKEAKOXUOQGN-NXEZZACHSA-N
InChi (Click to copy)
InChI=1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1
SMILES (Click to copy)
C1(=O)[C@H](CCCCCO)[C@@H](CC(=O)O)CC1
References
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
1
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
233.68
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
1.89
Molar Refractivity
59.52
Admin
Created at
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Updated at
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